CID 5277011

Schembl1041186

Structural Information

Molecular Formula
C19H14Cl2FNO3
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCF
InChI
InChI=1S/C19H14Cl2FNO3/c20-15-3-1-2-12(17(15)21)8-11-4-5-16-13(9-11)18(24)14(19(25)26)10-23(16)7-6-22/h1-5,9-10H,6-8H2,(H,25,26)
InChIKey
IEGGLJOZXUZXQR-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

393.03348 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04076 183.3
[M+Na]+ 416.02270 195.2
[M-H]- 392.02620 187.1
[M+NH4]+ 411.06730 195.7
[M+K]+ 431.99664 187.0
[M+H-H2O]+ 376.03074 175.3
[M+HCOO]- 438.03168 192.2
[M+CH3COO]- 452.04733 217.9
[M+Na-2H]- 414.00815 184.4
[M]+ 393.03293 188.9
[M]- 393.03403 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe